Re: [AMBER] mm-pbsa *_com.all.out files

From: Jason Swails <>
Date: Wed, 21 Apr 2010 08:00:19 -0400


On Wed, Apr 21, 2010 at 2:07 AM, <> wrote:

> Dear Amber Users,
> I am doing residue wise decompostion for a large number of snapshots
> resulting
> in very heavy *_com.all.out files, which sometimes cannot be supported by
> my

What do you mean very "heavy"? Large files that your system cannot handle?
Per-residue decomposition (idecomp=1,2) should not create very large
files... Pairwise-decomposition, on the other hand, most certainly can, as
the number of pairs scales as N^2 (rather than N for idecomp=1,2 since it's
just printing out each residue once) where N is the number of residues you
choose to print out.

> system. Is it possible to omit writing of this file as an output and just
> obtaining the avg per residue interaction as 2zni_statistics.out.

I'm pretty sure no, since this file is parsed to create the statistics file.

Good luck!

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
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Received on Wed Apr 21 2010 - 05:30:03 PDT
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